Showing metabocard for 3-Hydroxy-5-oxohexanoyl-CoA (MMDBc0030003)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:50:16 UTC
Update Date2022-08-31 17:38:34 UTC
Metabolite IDMMDBc0030003
Metabolite Identification
Common Name3-Hydroxy-5-oxohexanoyl-CoA
Description3-hydroxy-5-oxohexanoyl-coa belongs to the class of Coenzyme A and Derivatives. These are derivative of vitamin B5 containing a 4'-phosphopantetheine moiety attached to a diphospho-adenosine. (inferred from compound structure)
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fecbc6a1b60>


  Mrv1533005141517112D          

 57 59  0  0  0  0            999 V2000
    3.9954    2.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2810    2.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2810    1.4624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9954    1.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7099    1.4624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7099    2.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8240    3.5070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0036    3.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6680    2.8396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4244    2.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8610    2.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2478    3.2201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5334    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7049    2.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5254    1.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9378    1.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1529    1.3876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1878    0.6918    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7602    0.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0750    0.6472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2290   -0.1321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2202    3.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8876    2.6583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7488    2.6330    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5660    2.6238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4456    2.6193    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2706    2.6172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4425    1.7943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7320    1.8082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4488    3.4443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7656    3.4578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6813    1.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5063    1.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4615    2.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4017    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0359    1.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7354    0.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2505   -0.1754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9198    0.3449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8515    1.3611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6193   -0.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3520   -0.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3900   -1.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1227   -2.0057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6953   -2.0716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9626   -1.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2679   -2.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5352   -1.7583    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8404   -2.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8785   -3.0274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1077   -1.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -2.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4510   -3.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3196   -1.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0143   -2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9763   -3.1590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7470   -1.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  6  1  1  0  0  0  0
  6 10  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  7  8  2  0  0  0  0
  1  7  1  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  9 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 31  2  0  0  0  0
 26 30  2  0  0  0  0
 26 28  1  0  0  0  0
 24 29  1  0  0  0  0
 26 27  1  0  0  0  0
 12 13  1  0  0  0  0
 11 12  1  0  0  0  0
 15 16  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 19  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 40  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 57  1  0  0  0  0
 49 50  2  0  0  0  0
 52 53  1  0  0  0  0
 55 56  2  0  0  0  0
 43 44  2  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007fecbc6a1b60>

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3D SDF for #<Metabolite:0x00007fecbc6a1b60>

  Mrv1533005141517112D          

 57 59  0  0  0  0            999 V2000
    3.9954    2.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2810    2.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2810    1.4624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9954    1.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7099    1.4624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7099    2.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8240    3.5070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0036    3.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6680    2.8396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4244    2.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8610    2.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2478    3.2201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5334    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7049    2.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5254    1.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9378    1.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1529    1.3876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1878    0.6918    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7602    0.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0750    0.6472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2290   -0.1321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2202    3.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8876    2.6583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7488    2.6330    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5660    2.6238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4456    2.6193    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2706    2.6172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7320    1.8082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4488    3.4443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7656    3.4578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6813    1.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5063    1.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4615    2.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4017    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0359    1.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7354    0.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2505   -0.1754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9198    0.3449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8515    1.3611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6193   -0.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3520   -0.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3900   -1.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1227   -2.0057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6953   -2.0716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9626   -1.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2679   -2.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5352   -1.7583    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8404   -2.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8785   -3.0274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1077   -1.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -2.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4510   -3.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0143   -2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9763   -3.1590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7470   -1.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  6  1  1  0  0  0  0
  6 10  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  7  8  2  0  0  0  0
  1  7  1  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  9 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 31  2  0  0  0  0
 26 30  2  0  0  0  0
 26 28  1  0  0  0  0
 24 29  1  0  0  0  0
 26 27  1  0  0  0  0
 12 13  1  0  0  0  0
 11 12  1  0  0  0  0
 15 16  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 19  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 40  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 57  1  0  0  0  0
 49 50  2  0  0  0  0
 52 53  1  0  0  0  0
 55 56  2  0  0  0  0
 43 44  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0030003

> <DATABASE_NAME>
MIME

> <SMILES>
CC(=O)CC(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C27H44N7O19P3S/c1-14(35)8-15(36)9-18(38)57-7-6-29-17(37)4-5-30-25(41)22(40)27(2,3)11-50-56(47,48)53-55(45,46)49-10-16-21(52-54(42,43)44)20(39)26(51-16)34-13-33-19-23(28)31-12-32-24(19)34/h12-13,15-16,20-22,26,36,39-40H,4-11H2,1-3H3,(H,29,37)(H,30,41)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)

> <INCHI_KEY>
LTOOEXBCTAXFSU-UHFFFAOYSA-N

> <FORMULA>
C27H44N7O19P3S

> <MOLECULAR_WEIGHT>
895.66

> <EXACT_MASS>
895.162554393

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
80.19173091800124

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-3-{[2-({2-[(3-hydroxy-5-oxohexanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.56

> <JCHEM_LOGP>
-6.400591094165926

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.9035538370263243

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8207476508908789

> <JCHEM_PKA_STRONGEST_BASIC>
4.945907435196925

> <JCHEM_POLAR_SURFACE_AREA>
400.9299999999999

> <JCHEM_REFRACTIVITY>
192.6149

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-3-{[2-({2-[(3-hydroxy-5-oxohexanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fecbc6a1b60>
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PDB for #<Metabolite:0x00007fecbc6a1b60>
HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0       7.458   5.040   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.125   4.270   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       6.125   2.730   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       7.458   1.960   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       8.792   2.730   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       8.792   4.270   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       7.138   6.546   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       5.607   6.707   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       4.980   5.301   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      10.126   5.040   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       3.474   4.981   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.329   6.011   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.996   5.241   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.316   3.735   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.847   3.574   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.617   2.240   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.285   2.590   0.000  0.00  0.00           O+0
HETATM   18  P   UNK     0       0.351   1.291   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0      -1.419   1.265   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.007   1.208   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.427  -0.247   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.411   5.867   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.657   4.962   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0      -3.264   4.915   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0      -4.790   4.898   0.000  0.00  0.00           O+0
HETATM   26  P   UNK     0      -6.432   4.889   0.000  0.00  0.00           P+0
HETATM   27  O   UNK     0      -7.972   4.885   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -6.426   3.349   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -3.233   3.375   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -6.438   6.429   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -3.296   6.455   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -8.738   3.550   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -10.278   3.546   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -10.195   5.068   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -11.950   3.924   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -11.267   2.309   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -10.706   0.875   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -11.668  -0.327   0.000  0.00  0.00           O+0
HETATM   39  N   UNK     0      -9.184   0.644   0.000  0.00  0.00           N+0
HETATM   40  O   UNK     0     -12.789   2.541   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -8.623  -0.790   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -9.990  -1.498   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -10.061  -3.036   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -11.429  -3.744   0.000  0.00  0.00           O+0
HETATM   45  N   UNK     0      -8.765  -3.867   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      -7.397  -3.159   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -6.100  -3.990   0.000  0.00  0.00           C+0
HETATM   48  S   UNK     0      -4.732  -3.282   0.000  0.00  0.00           S+0
HETATM   49  C   UNK     0      -3.435  -4.113   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -3.507  -5.651   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -2.068  -3.405   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -0.771  -4.236   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -0.842  -5.774   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       0.597  -3.528   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       1.893  -4.358   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       1.822  -5.897   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       3.261  -3.651   0.000  0.00  0.00           C+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    5    3                                                       
CONECT    5    4    6                                                       
CONECT    6    1   10    5                                                  
CONECT    7    8    1                                                       
CONECT    8    7    9                                                       
CONECT    9    8    2   11                                                  
CONECT   10    6                                                            
CONECT   11    9   15   12                                                  
CONECT   12   13   11                                                       
CONECT   13   14   22   12                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   11   16                                                  
CONECT   16   15                                                            
CONECT   17   14   18                                                       
CONECT   18   17   20   21   19                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18                                                            
CONECT   22   13   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   31   29                                             
CONECT   25   24   26                                                       
CONECT   26   25   30   28   27                                             
CONECT   27   26   32                                                       
CONECT   28   26                                                            
CONECT   29   24                                                            
CONECT   30   26                                                            
CONECT   31   24                                                            
CONECT   32   27   33                                                       
CONECT   33   32   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33   37   40                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   41                                                       
CONECT   40   36                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   45   44                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   47   45                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   51   50                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   54   53                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   57   56                                                  
CONECT   56   55                                                            
CONECT   57   55                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  118    0
END

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3D PDB for #<Metabolite:0x00007fecbc6a1b60>
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SMILES for #<Metabolite:0x00007fecbc6a1b60>
CC(=O)CC(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
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INCHI for #<Metabolite:0x00007fecbc6a1b60>
InChI=1S/C27H44N7O19P3S/c1-14(35)8-15(36)9-18(38)57-7-6-29-17(37)4-5-30-25(41)22(40)27(2,3)11-50-56(47,48)53-55(45,46)49-10-16-21(52-54(42,43)44)20(39)26(51-16)34-13-33-19-23(28)31-12-32-24(19)34/h12-13,15-16,20-22,26,36,39-40H,4-11H2,1-3H3,(H,29,37)(H,30,41)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)
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Synonyms
ValueSource
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-[2-({2-[(3-hydroxy-5-oxohexanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidateGenerator
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-[2-({2-[(3-hydroxy-5-oxohexanoyl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidateGenerator
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-[2-({2-[(3-hydroxy-5-oxohexanoyl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidic acidGenerator
Molecular FormulaC27H44N7O19P3S
Average Mass895.66
Monoisotopic Mass895.162554393
IUPAC Name{[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-3-{[2-({2-[(3-hydroxy-5-oxohexanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
Traditional Name[5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-3-{[2-({2-[(3-hydroxy-5-oxohexanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid
CAS Registry NumberNot Available
SMILES
CC(=O)CC(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
InChI Identifier
InChI=1S/C27H44N7O19P3S/c1-14(35)8-15(36)9-18(38)57-7-6-29-17(37)4-5-30-25(41)22(40)27(2,3)11-50-56(47,48)53-55(45,46)49-10-16-21(52-54(42,43)44)20(39)26(51-16)34-13-33-19-23(28)31-12-32-24(19)34/h12-13,15-16,20-22,26,36,39-40H,4-11H2,1-3H3,(H,29,37)(H,30,41)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)
InChI KeyLTOOEXBCTAXFSU-UHFFFAOYSA-N